
 CHEMBL162691

 73 76  0  0  0  0  0  0  0  0999 V2000
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    3.9807   -3.9834    1.9045 H   0  0  0  0  0
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    6.3421   -4.3978    1.4739 H   0  0  0  0  0
    7.0057   -4.4577   -1.5490 H   0  0  0  0  0
    7.8411   -5.3287   -0.2780 H   0  0  0  0  0
    8.7351   -3.1724    0.6525 H   0  0  0  0  0
    7.8285   -2.2551   -0.5405 H   0  0  0  0  0
   10.0171   -2.9933   -3.0414 H   0  0  0  0  0
    2.8720   -2.8468    5.6075 H   0  0  0  0  0
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    6.5361   -2.2264    5.1923 H   0  0  0  0  0
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    3.5037   -5.2126    5.8513 H   0  0  0  0  0
    9.0186   -5.2296    7.8571 H   0  0  0  0  0
   10.7431   -6.9508    8.3168 H   0  0  0  0  0
    9.0014   -9.6320    5.7265 H   0  0  0  0  0
    7.2003   -8.0377    5.1241 H   0  0  0  0  0
  1  7  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL162691

>  <PubChem CID>
15024095

>  <Formula>
C29H38N2O4

>  <Molecular Weight>
478.633000

>  <IUPAC Name>
(Z)-6-[(1R,2S,5R)-2-(azepan-1-yl)-5-[(4-pyridin-4-ylphenyl)methoxy]cyclopentyl]oxyhex-4-enoic acid

>  <XlogP>
1.9

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
C1CCCN(CC1)C2CCC(C2OCC=CCCC(=O)O)OCC3=CC=C(C=C3)C4=CC=NC=C4

>  <Isomeric SMILES>
C1CCCN(CC1)[C@H]2CC[C@H]([C@@H]2OC/C=C\CCC(=O)O)OCC3=CC=C(C=C3)C4=CC=NC=C4

>  <InChI Std. ID>
InChI=1S/C29H38N2O4/c32-28(33)8-4-3-7-21-34-29-26(31-19-5-1-2-6-20-31)13-14-27(29)35-22-23-9-11-24(12-10-23)25-15-17-30-18-16-25/h3,7,9-12,15-18,26-27,29H,1-2,4-6,8,13-14,19-22H2,(H,32,33)/b7-3-/t26-,27+,29+/m0/s1

>  <InChI Key>
HCLFUHWPLXVRIS-HLOJMEPRSA-N

